#------------------------------------------------------------------------------
#$Date: 2021-12-13 10:56:27 +0100 (lun 13 de dic de 2021) $
#$Revision: 271359 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/56/1565690.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565690
loop_
_publ_author_name
'Li, Hongdao'
'Xie, Jing'
'Xi, Lu'
'Zhai, Lijun'
'Niu, Yulan'
_publ_section_title
;
 Nitronyl nitroxide biradical-supported lanthanide hetero-spin compounds:
 Magnetic relaxation in Dy analogue
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119188
_journal_paper_doi               10.1016/j.ica.2019.119188
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C70 H60 Br2 F36 Gd2 N8 O20'
_chemical_formula_sum            'C70 H60 Br2 F36 Gd2 N8 O20'
_chemical_formula_weight         2491.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.778(19)
_cell_angle_beta                 93.331(10)
_cell_angle_gamma                103.871(8)
_cell_formula_units_Z            2
_cell_length_a                   11.910(5)
_cell_length_b                   16.937(8)
_cell_length_c                   23.503(10)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4540(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54841
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.775
_diffrn_reflns_theta_min         3.033
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.073
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         21466
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.1458
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0050P)²+300.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3040
_refine_ls_wR_factor_ref         0.3279
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11825
_reflns_number_total             20328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-499-119188.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565690
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.61298(9) 0.76673(14) 0.10432(5) 0.0309(5) Uani 0.930(9) 1 d . . P A 1
Br1B Br 1.11972(19) 1.10363(15) 0.17751(12) 0.0625(6) Uani 1 1 d . . . B 2
F10 F 0.6148(7) 0.4396(5) 0.0175(3) 0.0222(17) Uani 1 1 d D U . . .
F6 F 0.7556(10) 1.0388(7) 0.0460(5) 0.051(3) Uani 1 1 d . . . . .
O1 O 0.7103(10) 0.8900(7) 0.0709(5) 0.036(3) Uani 1 1 d . . . . .
F13 F 0.3205(11) 0.7029(7) -0.0631(4) 0.054(3) Uani 1 1 d . . . . .
O4 O 0.6075(12) 0.6268(9) 0.0892(5) 0.047(3) Uani 1 1 d . . . . .
F15 F 0.2689(11) 0.8051(7) -0.0184(5) 0.057(3) Uani 1 1 d . . . . .
F5 F 0.8069(11) 0.9746(8) -0.0292(5) 0.059(3) Uani 1 1 d . . . . .
O6 O 0.4432(12) 0.7043(9) 0.1486(5) 0.046(3) Uani 1 1 d . . . . .
O7 O 0.5434(11) 0.8821(7) 0.1520(5) 0.036(3) Uani 1 1 d . . . . .
O2 O 0.8160(11) 0.7713(8) 0.1100(5) 0.043(3) Uani 1 1 d . . . . .
F1 F 1.0962(10) 0.8175(9) 0.0711(6) 0.072(4) Uani 1 1 d . U . . .
O5 O 0.4450(12) 0.7571(8) 0.0423(5) 0.040(3) Uani 1 1 d . . . . .
N3 N 0.7702(13) 0.7694(10) 0.2348(6) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.5586(12) 0.9607(8) 0.1543(5) 0.030(2) Uani 1 1 d . U . . .
F4 F 0.9371(10) 1.0428(8) 0.0418(5) 0.054(3) Uani 1 1 d . . . . .
C16 C 0.9782(16) 1.0348(12) 0.1917(8) 0.042(4) Uani 1 1 d . . . . .
O3 O 0.6566(12) 0.7326(8) 0.0066(5) 0.046(3) Uani 1 1 d . U . . .
F14 F 0.1636(11) 0.6813(9) -0.0228(5) 0.069(4) Uani 1 1 d . . . . .
F11 F 0.5655(14) 0.4726(10) 0.1037(7) 0.092(5) Uani 1 1 d D U . . .
C20 C 0.8685(17) 0.9124(11) 0.2243(7) 0.040(4) Uani 1 1 d . . . . .
C17 C 0.8771(17) 1.0575(12) 0.1780(8) 0.042(4) Uani 1 1 d . . . . .
H17 H 0.8794 1.1065 0.1638 0.050 Uiso 1 1 calc R U . . .
O9 O 0.6753(11) 0.7627(8) 0.2024(5) 0.043(3) Uani 1 1 d . . . . .
F3 F 0.9863(11) 0.7019(9) 0.0757(8) 0.087(5) Uani 1 1 d . . . . .
F2 F 1.0486(12) 0.7947(10) 0.1520(6) 0.081(5) Uani 1 1 d . . . . .
C5 C 0.8280(19) 0.9973(12) 0.0291(7) 0.045(5) Uani 1 1 d . . . . .
C18 C 0.7708(15) 1.0045(11) 0.1861(7) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.6452(16) 0.4987(10) 0.0659(6) 0.055(4) Uani 1 1 d D U . . .
C19 C 0.7677(15) 0.9363(11) 0.2108(7) 0.035(4) Uani 1 1 d . . . . .
H19 H 0.6967 0.9048 0.2188 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9766(15) 0.9614(12) 0.2133(7) 0.039(4) Uani 1 1 d . . . . .
H21 H 1.0449 0.9453 0.2202 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4635(15) 0.9946(11) 0.1299(7) 0.036(2) Uani 1 1 d . U . . .
C22 C 0.8623(19) 0.8347(13) 0.2448(8) 0.048(5) Uani 1 1 d . . . . .
N4 N 0.9468(15) 0.8158(10) 0.2778(7) 0.045(4) Uani 1 1 d . . . . .
C2 C 0.8993(16) 0.8120(13) 0.0890(8) 0.043(4) Uani 1 1 d . U . . .
F12 F 0.7484(14) 0.4991(10) 0.0898(7) 0.091(5) Uani 1 1 d . U . . .
C4 C 0.8181(17) 0.9224(11) 0.0549(8) 0.049(5) Uani 1 1 d D . . . .
C33 C 0.3483(16) 0.9508(12) 0.1482(8) 0.044(4) Uani 1 1 d . U . . .
H33A H 0.3616 0.9221 0.1794 0.065 Uiso 1 1 calc R U . . .
H33B H 0.3047 0.9122 0.1162 0.065 Uiso 1 1 calc R U . . .
H33C H 0.3055 0.9904 0.1605 0.065 Uiso 1 1 calc R U . . .
C9 C 0.641(2) 0.5835(14) 0.0525(9) 0.054(5) Uani 1 1 d . U . . .
C8 C 0.683(3) 0.5958(15) -0.0025(9) 0.071(8) Uani 1 1 d . . . . .
H8 H 0.7092 0.5560 -0.0255 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5092(14) 1.0871(10) 0.1537(7) 0.030(2) Uani 1 1 d . U . . .
C25 C 0.806(2) 0.6380(15) 0.2084(10) 0.066(6) Uani 1 1 d . U . . .
H25A H 0.7494 0.6369 0.1771 0.099 Uiso 1 1 calc R U . . .
H25B H 0.7939 0.5842 0.2192 0.099 Uiso 1 1 calc R U . . .
H25C H 0.8824 0.6547 0.1965 0.099 Uiso 1 1 calc R U . . .
C13 C 0.2832(19) 0.6793(14) 0.0796(8) 0.051(5) Uani 1 1 d . . . . .
H13 H 0.2051 0.6518 0.0717 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9034(18) 0.8789(13) 0.0608(8) 0.046(5) Uani 1 1 d . . . . .
H3 H 0.9712 0.8974 0.0436 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6871(19) 0.6608(14) 0.2893(9) 0.057(5) Uani 1 1 d . U . . .
H26A H 0.6816 0.6975 0.3234 0.086 Uiso 1 1 calc R U . . .
H26B H 0.6952 0.6094 0.2998 0.086 Uiso 1 1 calc R U . . .
H26C H 0.6181 0.6512 0.2635 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3402(18) 0.7225(12) 0.0400(7) 0.042(4) Uani 1 1 d . . . . .
C28 C 0.998(2) 0.6929(18) 0.2983(13) 0.083(8) Uani 1 1 d . U . . .
H28A H 1.0135 0.6759 0.3346 0.124 Uiso 1 1 calc R U . . .
H28B H 1.0666 0.7298 0.2889 0.124 Uiso 1 1 calc R U . . .
H28C H 0.9751 0.6455 0.2688 0.124 Uiso 1 1 calc R U . . .
C23 C 0.904(2) 0.7352(13) 0.3022(9) 0.051(5) Uani 1 1 d . . . . .
C11 C 0.2684(18) 0.7259(13) -0.0168(8) 0.046(5) Uani 1 1 d . . . . .
F18 F 0.3293(19) 0.6352(15) 0.2257(9) 0.151(8) Uani 1 1 d D U . . .
C35 C 0.4694(15) 1.1117(14) 0.2127(8) 0.047(4) Uani 1 1 d . U . . .
H35A H 0.3892 1.1127 0.2083 0.071 Uiso 1 1 calc R U . . .
H35B H 0.5155 1.1653 0.2295 0.071 Uiso 1 1 calc R U . . .
H35C H 0.4787 1.0725 0.2374 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3440(17) 0.6768(12) 0.1327(7) 0.046(5) Uani 1 1 d D U . . .
C32 C 0.4646(16) 0.9767(12) 0.0653(7) 0.037(3) Uani 1 1 d . U . . .
H32A H 0.5381 1.0052 0.0544 0.056 Uiso 1 1 calc R U . . .
H32B H 0.4035 0.9951 0.0468 0.056 Uiso 1 1 calc R U . . .
H32C H 0.4529 0.9186 0.0535 0.056 Uiso 1 1 calc R U . . .
C1 C 1.007(2) 0.7828(14) 0.0958(9) 0.053(5) Uani 1 1 d . U . . .
C34 C 0.4905(16) 1.1434(13) 0.1113(9) 0.051(4) Uani 1 1 d . U . . .
H34A H 0.5224 1.1996 0.1287 0.076 Uiso 1 1 calc R U . . .
H34B H 0.4088 1.1347 0.1010 0.076 Uiso 1 1 calc R U . . .
H34C H 0.5283 1.1317 0.0773 0.076 Uiso 1 1 calc R U . . .
C7 C 0.682(2) 0.6715(15) -0.0186(10) 0.066(6) Uani 1 1 d . U . . .
F16 F 0.1569(16) 0.5936(13) 0.1582(8) 0.080(8) Uani 0.62(3) 1 d D U P C 1
O10 O 1.0455(14) 0.8635(10) 0.2953(7) 0.067(4) Uani 1 1 d . . . . .
C15 C 0.2697(15) 0.6342(12) 0.1738(7) 0.085(6) Uani 1 1 d D U . . .
C24 C 0.7918(18) 0.6989(12) 0.2597(8) 0.044(5) Uani 1 1 d . . . . .
C27 C 0.880(2) 0.7599(15) 0.3629(9) 0.062(6) Uani 1 1 d . U . . .
H27A H 0.9515 0.7760 0.3873 0.093 Uiso 1 1 calc R U . . .
H27B H 0.8284 0.7143 0.3758 0.093 Uiso 1 1 calc R U . . .
H27C H 0.8443 0.8053 0.3646 0.093 Uiso 1 1 calc R U . . .
Gd2 Gd 0.6371(2) 0.2473(3) 0.40278(9) 0.0302(6) Uani 0.79(2) 1 d . . P D 1
Br2 Br 1.1161(2) 0.07072(16) 0.36697(12) 0.0647(7) Uani 1 1 d . . . . .
C36 C 0.3425(14) 0.3194(10) 0.3093(7) 0.070(6) Uani 1 1 d D U . . .
O16 O 0.6274(12) 0.3861(8) 0.4173(5) 0.046(3) Uani 1 1 d . . . . .
F36 F 0.8219(12) 0.1171(9) 0.5589(5) 0.069(4) Uani 1 1 d . . . . .
O11 O 0.4726(11) 0.2162(8) 0.4517(5) 0.045(3) Uani 1 1 d . U . . .
F34 F 0.7751(11) 0.0292(7) 0.4806(6) 0.064(3) Uani 1 1 d D U . . .
F23 F 0.3611(13) 0.2641(9) 0.5489(5) 0.070(4) Uani 1 1 d . . . . .
F31 F 1.0073(12) 0.4453(8) 0.4501(6) 0.070(4) Uani 1 1 d . . . . .
O18 O 0.6983(11) -0.1173(9) 0.3383(6) 0.056(4) Uani 1 1 d D U . . .
N6 N 0.5636(13) 0.0366(8) 0.3501(6) 0.041(3) Uani 1 1 d D U . . .
O13 O 0.7315(11) 0.1612(8) 0.4466(5) 0.041(3) Uani 1 1 d . . . . .
F26 F 0.7096(10) 0.5593(7) 0.4127(5) 0.056(3) Uani 1 1 d . U . . .
N5 N 0.6227(13) -0.0760(10) 0.3249(7) 0.046(3) Uani 1 1 d D U . . .
O19 O 0.6980(11) 0.2763(8) 0.3115(5) 0.040(3) Uani 1 1 d . . . . .
O12 O 0.4800(12) 0.2596(9) 0.3416(5) 0.047(3) Uani 1 1 d . . . . .
O14 O 0.8416(12) 0.3116(8) 0.4133(5) 0.045(3) Uani 1 1 d . . . . .
C56 C 0.8751(17) 0.0424(12) 0.3517(7) 0.041(4) Uani 1 1 d . . . . .
H56 H 0.8751 -0.0054 0.3671 0.049 Uiso 1 1 calc R U . . .
C57 C 0.6566(16) 0.0114(12) 0.3435(7) 0.039(4) Uani 1 1 d . . . . .
F35 F 0.9565(11) 0.0961(9) 0.5078(6) 0.073(4) Uani 1 1 d . . . . .
F33 F 1.1055(14) 0.3819(10) 0.4964(8) 0.109(7) Uani 1 1 d . . . . .
F24 F 0.2883(12) 0.1412(8) 0.5043(5) 0.064(3) Uani 1 1 d . . . . .
F22 F 0.2033(12) 0.2386(10) 0.4933(6) 0.074(4) Uani 1 1 d . . . . .
C65 C 0.8716(16) 0.2604(12) 0.2816(7) 0.041(4) Uani 1 1 d . U . . .
F21 F 0.2535(15) 0.3540(12) 0.3225(7) 0.097(5) Uani 1 1 d D . . . .
O17 O 0.5508(12) 0.1107(8) 0.3515(5) 0.046(3) Uani 1 1 d D U . . .
N8 N 0.7904(13) 0.2993(9) 0.2871(6) 0.037(3) Uani 1 1 d . U . . .
C42 C 0.6457(19) 0.4513(11) 0.4602(8) 0.052(5) Uani 1 1 d D . . . .
C61 C 0.4774(18) -0.1712(13) 0.3840(9) 0.051(5) Uani 1 1 d . . . . .
H61A H 0.4904 -0.2215 0.3648 0.077 Uiso 1 1 calc R U . . .
H61B H 0.3986 -0.1807 0.3937 0.077 Uiso 1 1 calc R U . . .
H61C H 0.5293 -0.1523 0.4186 0.077 Uiso 1 1 calc R U . . .
C52 C 0.9806(15) 0.1685(12) 0.3218(8) 0.041(4) Uani 1 1 d . . . . .
H52 H 1.0514 0.2043 0.3180 0.049 Uiso 1 1 calc R U . . .
C51 C 0.9778(15) 0.0982(14) 0.3458(8) 0.045(5) Uani 1 1 d . . . . .
F25 F 0.5246(12) 0.5075(8) 0.4075(6) 0.066(3) Uani 1 1 d . U . . .
C46 C 0.8489(17) 0.1027(10) 0.5058(8) 0.053(5) Uani 1 1 d D U . . .
C58 C 0.4989(18) -0.1081(12) 0.3453(7) 0.042(4) Uani 1 1 d . U . . .
C55 C 0.7713(16) 0.0606(11) 0.3339(7) 0.036(4) Uani 1 1 d . . . . .
C71 C 0.709(2) 0.3730(17) 0.2191(10) 0.067(7) Uani 1 1 d . . . . .
H71A H 0.6829 0.3182 0.1982 0.101 Uiso 1 1 calc R U . . .
H71B H 0.7314 0.4112 0.1926 0.101 Uiso 1 1 calc R U . . .
H71C H 0.6470 0.3867 0.2397 0.101 Uiso 1 1 calc R U . . .
C59 C 0.4644(16) -0.0272(13) 0.3664(7) 0.045(5) Uani 1 1 d . . . . .
C63 C 0.3484(15) -0.0195(13) 0.3373(7) 0.041(4) Uani 1 1 d . . . . .
H63A H 0.3306 0.0299 0.3551 0.061 Uiso 1 1 calc R U . . .
H63B H 0.2874 -0.0663 0.3417 0.061 Uiso 1 1 calc R U . . .
H63C H 0.3553 -0.0174 0.2970 0.061 Uiso 1 1 calc R U . . .
C44 C 0.7065(18) 0.3737(12) 0.5324(5) 0.051(5) Uani 1 1 d D U . . .
C39 C 0.3807(12) 0.2371(13) 0.4493(8) 0.045(4) Uani 1 1 d D U . . .
N0AA N 0.9575(15) 0.3055(11) 0.2522(7) 0.050(4) Uani 1 1 d . . . . .
C66 C 0.813(2) 0.3780(13) 0.2619(8) 0.055(6) Uani 1 1 d . . . . .
C50 C 1.0362(19) 0.3757(14) 0.4507(9) 0.051(5) Uani 1 1 d . U . . .
C54 C 0.7743(17) 0.1312(11) 0.3097(7) 0.040(4) Uani 1 1 d . . . . .
H54 H 0.7051 0.1427 0.2974 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6867(19) 0.4436(16) 0.5158(8) 0.058(6) Uani 1 1 d . . . . .
H43 H 0.7017 0.4902 0.5438 0.070 Uiso 1 1 calc R U . . .
O15 O 0.6912(12) 0.3067(9) 0.5029(5) 0.048(3) Uani 1 1 d . . . . .
F19 F 0.2987(16) 0.2621(11) 0.2611(7) 0.104(5) Uani 1 1 d D U . . .
C49 C 0.9239(16) 0.3046(11) 0.4459(7) 0.040(4) Uani 1 1 d . . . . .
C48 C 0.926(2) 0.2403(12) 0.4763(8) 0.054(6) Uani 1 1 d . . . . .
H48 H 0.9925 0.2424 0.5000 0.065 Uiso 1 1 calc R U . . .
F20 F 0.4205(15) 0.3800(13) 0.2892(7) 0.118(7) Uani 1 1 d D . . . .
C47 C 0.8315(17) 0.1729(11) 0.4722(8) 0.040(4) Uani 1 1 d . . . . .
O20 O 1.0472(14) 0.2818(12) 0.2368(8) 0.079(5) Uani 1 1 d . . . . .
C53 C 0.8797(17) 0.1852(12) 0.3038(7) 0.041(4) Uani 1 1 d . . . . .
C67 C 0.9280(19) 0.3770(13) 0.2314(8) 0.049(5) Uani 1 1 d . U . . .
C38 C 0.3359(19) 0.2750(14) 0.4047(9) 0.053(5) Uani 1 1 d . . . . .
H38 H 0.2720 0.2966 0.4105 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3869(12) 0.2797(13) 0.3532(8) 0.045(5) Uani 1 1 d D . . . .
C62 C 0.4561(18) -0.1457(12) 0.2819(8) 0.050(5) Uani 1 1 d . . . . .
H62A H 0.4691 -0.1029 0.2583 0.075 Uiso 1 1 calc R U . . .
H62B H 0.3746 -0.1719 0.2790 0.075 Uiso 1 1 calc R U . . .
H62C H 0.4980 -0.1856 0.2689 0.075 Uiso 1 1 calc R U . . .
C69 C 0.906(3) 0.3510(18) 0.1658(9) 0.077(8) Uani 1 1 d . . . . .
H69A H 0.9481 0.3105 0.1540 0.116 Uiso 1 1 calc R U . . .
H69B H 0.9329 0.3982 0.1471 0.116 Uiso 1 1 calc R U . . .
H69C H 0.8249 0.3281 0.1552 0.116 Uiso 1 1 calc R U . . .
F32 F 1.0903(14) 0.3630(10) 0.4030(8) 0.105(6) Uani 1 1 d . . . . .
C40 C 0.310(2) 0.2205(14) 0.4986(9) 0.054(5) Uani 1 1 d . . . . .
C64 C 0.4684(17) -0.0095(14) 0.4319(7) 0.050(5) Uani 1 1 d . . . . .
H64A H 0.5370 -0.0209 0.4489 0.075 Uiso 1 1 calc R U . . .
H64B H 0.4009 -0.0438 0.4445 0.075 Uiso 1 1 calc R U . . .
H64C H 0.4699 0.0473 0.4437 0.075 Uiso 1 1 calc R U . . .
C70 C 0.834(2) 0.4469(16) 0.3112(11) 0.078(7) Uani 1 1 d . U . . .
H70A H 0.7627 0.4468 0.3284 0.117 Uiso 1 1 calc R U . . .
H70B H 0.8619 0.4983 0.2975 0.117 Uiso 1 1 calc DR U . . .
H70C H 0.8908 0.4398 0.3395 0.117 Uiso 1 1 calc R U . . .
F8 F 0.7589(17) 0.6287(11) -0.1078(8) 0.104(5) Uani 1 1 d D U . . .
F9 F 0.6343(18) 0.6939(12) -0.1130(8) 0.113(6) Uani 1 1 d . U . . .
F17 F 0.2227(19) 0.6890(12) 0.2075(10) 0.160(8) Uani 1 1 d D U . . .
F7 F 0.799(2) 0.7543(15) -0.0769(10) 0.146(8) Uani 1 1 d D U . . .
C6 C 0.713(2) 0.6847(13) -0.0755(12) 0.091(7) Uani 1 1 d D U . . .
C68 C 1.027(3) 0.4465(18) 0.2488(16) 0.108(12) Uani 1 1 d . U . . .
H68A H 1.0971 0.4280 0.2480 0.162 Uiso 1 1 calc R U . . .
H68B H 1.0210 0.4719 0.2872 0.162 Uiso 1 1 calc DR U . . .
H68C H 1.0285 0.4857 0.2228 0.162 Uiso 1 1 calc R U . . .
C45 C 0.758(2) 0.3878(12) 0.5942(7) 0.064(6) Uani 1 1 d D U . . .
F27 F 0.6266(13) 0.5885(6) 0.4921(4) 0.017(3) Uani 0.84(5) 1 d D U P E 1
C41 C 0.6264(17) 0.5311(10) 0.4438(6) 0.048(4) Uani 1 1 d D U . . .
N2 N 0.6338(16) 1.1162(12) 0.1981(9) 0.022(2) Uani 0.53(2) 1 d D U P F 1
C29 C 0.6600(14) 1.0221(10) 0.1702(7) 0.029(3) Uani 1 1 d . U . . .
O8 O 0.7152(10) 1.1627(7) 0.1751(5) 0.039(2) Uani 1 1 d D U . . .
F29 F 0.7699(17) 0.3162(11) 0.6122(9) 0.126(7) Uani 1 1 d D U . . .
F28 F 0.665(2) 0.3730(18) 0.6333(13) 0.190(11) Uani 1 1 d D U . . .
F30 F 0.880(3) 0.4007(19) 0.5963(15) 0.066(13) Uani 0.36(3) 1 d D U P G 1
F30A F 0.793(2) 0.4521(13) 0.6235(8) 0.069(7) Uani 0.64(3) 1 d . U P G 2
N2A N 0.637(2) 1.0900(16) 0.1624(12) 0.0229(19) Uani 0.47(2) 1 d . U P F 2
F16A F 0.258(3) 0.5505(13) 0.1639(15) 0.072(13) Uani 0.38(3) 1 d D U P C 2
Gd1A Gd 0.6120(16) 0.802(2) 0.1121(10) 0.052(6) Uani 0.070(9) 1 d D U P A 2
Gd2A Gd 0.6445(8) 0.2692(11) 0.4056(4) 0.042(3) Uani 0.21(2) 1 d D U P D 2
F27A F 0.589(5) 0.575(3) 0.4895(15) 0.039(6) Uani 0.16(5) 1 d D U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Gd1 O5 96.5(5) . .
O4 Gd1 O1 138.7(4) . .
O5 Gd1 O1 90.6(4) . .
O4 Gd1 O2 78.8(5) . .
O5 Gd1 O2 145.5(4) . .
O1 Gd1 O2 72.7(4) . .
O4 Gd1 O9 85.1(4) . .
O5 Gd1 O9 142.1(4) . .
O1 Gd1 O9 112.9(4) . .
O2 Gd1 O9 72.0(4) . .
O4 Gd1 O3 72.6(4) . .
O5 Gd1 O3 72.0(4) . .
O1 Gd1 O3 71.1(4) . .
O2 Gd1 O3 74.1(4) . .
O9 Gd1 O3 142.4(5) . .
O4 Gd1 O6 76.1(5) . .
O5 Gd1 O6 70.8(4) . .
O1 Gd1 O6 143.5(4) . .
O2 Gd1 O6 138.2(4) . .
O9 Gd1 O6 73.0(4) . .
O3 Gd1 O6 127.4(5) . .
O4 Gd1 O7 150.1(4) . .
O5 Gd1 O7 79.3(4) . .
O1 Gd1 O7 71.2(4) . .
O2 Gd1 O7 120.8(4) . .
O9 Gd1 O7 80.8(4) . .
O3 Gd1 O7 131.7(4) . .
O6 Gd1 O7 74.5(4) . .
C4 O1 Gd1A 145.8(14) . .
C4 O1 Gd1 136.9(11) . .
C9 O4 Gd1 133.3(14) . .
C9 O4 Gd1A 135.2(14) . .
C14 O6 Gd1 134.9(11) . .
C14 O6 Gd1A 134.8(12) . .
N1 O7 Gd1A 134.1(11) . .
N1 O7 Gd1 140.9(9) . .
C2 O2 Gd1 133.2(12) . .
C2 O2 Gd1A 124.9(13) . .
C12 O5 Gd1 136.1(12) . .
C12 O5 Gd1A 139.0(12) . .
O9 N3 C22 126.4(15) . .
O9 N3 C24 121.1(15) . .
C22 N3 C24 112.2(15) . .
O7 N1 C29 128.3(14) . .
O7 N1 C31 120.0(13) . .
C29 N1 C31 111.1(13) . .
O7 N1 Gd1A 27.6(7) . .
C29 N1 Gd1A 110.6(10) . .
C31 N1 Gd1A 127.0(10) . .
C17 C16 C21 121.8(17) . .
C17 C16 Br1B 117.9(14) . .
C21 C16 Br1B 120.2(15) . .
C7 O3 Gd1 131.8(14) . .
C7 O3 Gd1A 142.9(16) . .
C19 C20 C21 119.3(17) . .
C19 C20 C22 120.4(17) . .
C21 C20 C22 120.1(19) . .
C16 C17 C18 118.2(17) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
N3 O9 Gd1 139.7(10) . .
N3 O9 Gd1A 139.6(11) . .
F6 C5 F4 110.6(17) . .
F6 C5 F5 108.2(16) . .
F4 C5 F5 109.2(14) . .
F6 C5 C4 113.5(15) . .
F4 C5 C4 107.6(17) . .
F5 C5 C4 107.6(16) . .
C19 C18 C17 120.9(17) . .
C19 C18 C29 117.6(16) . .
C17 C18 C29 121.5(16) . .
F12 C10 F11 107.2(16) . .
F12 C10 F10 110.1(15) . .
F11 C10 F10 104.8(13) . .
F12 C10 C9 111.5(15) . .
F11 C10 C9 111.1(17) . .
F10 C10 C9 111.8(15) . .
C18 C19 C20 121.3(17) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C16 C21 C20 118.3(17) . .
C16 C21 H21 120.9 . .
C20 C21 H21 120.9 . .
N1 C31 C32 105.1(14) . .
N1 C31 C33 109.5(13) . .
C32 C31 C33 110.5(14) . .
N1 C31 C30 101.1(12) . .
C32 C31 C30 112.4(14) . .
C33 C31 C30 117.1(16) . .
N3 C22 N4 108.6(16) . .
N3 C22 C20 125.1(18) . .
N4 C22 C20 126(2) . .
O10 N4 C22 125.4(17) . .
O10 N4 C23 120.9(15) . .
C22 N4 C23 112.8(17) . .
O2 C2 C3 128.2(19) . .
O2 C2 C1 113.7(17) . .
C3 C2 C1 118.1(17) . .
O1 C4 C3 118.2(16) . .
O1 C4 C5 114.5(17) . .
C3 C4 C5 127.1(17) . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O4 C9 C8 133(2) . .
O4 C9 C10 116.1(18) . .
C8 C9 C10 110.8(18) . .
C7 C8 C9 115(2) . .
C7 C8 H8 122.5 . .
C9 C8 H8 122.5 . .
C34 C30 N2A 109.7(16) . .
C34 C30 C35 112.4(16) . .
N2A C30 C35 107.6(15) . .
C34 C30 C31 114.1(14) . .
N2A C30 C31 98.4(15) . .
C35 C30 C31 113.5(15) . .
C34 C30 N2 117.5(14) . .
C35 C30 N2 76.2(12) . .
C31 C30 N2 117.4(14) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C12 C13 C14 119.6(19) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C2 C3 C4 128.1(18) . .
C2 C3 H3 115.9 . .
C4 C3 H3 115.9 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O5 C12 C13 127.9(19) . .
O5 C12 C11 114.4(15) . .
C13 C12 C11 117.6(19) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C28 C23 C27 113.1(19) . .
C28 C23 N4 106.0(19) . .
C27 C23 N4 106.0(17) . .
C28 C23 C24 118(2) . .
C27 C23 C24 113.9(18) . .
N4 C23 C24 97.6(14) . .
F14 C11 F13 107.6(17) . .
F14 C11 F15 110.1(17) . .
F13 C11 F15 105.4(15) . .
F14 C11 C12 114.8(16) . .
F13 C11 C12 110.8(16) . .
F15 C11 C12 107.8(16) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O6 C14 C13 129.2(16) . .
O6 C14 C15 116.6(16) . .
C13 C14 C15 114.2(17) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
F1 C1 F3 105.0(17) . .
F1 C1 F2 102.8(19) . .
F3 C1 F2 107.6(18) . .
F1 C1 C2 118.2(18) . .
F3 C1 C2 111.2(19) . .
F2 C1 C2 111.2(17) . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O3 C7 C8 132(2) . .
O3 C7 C6 110(2) . .
C8 C7 C6 118(2) . .
F16 C15 F18 125.0(18) . .
F18 C15 F16A 87(2) . .
F16 C15 F17 83.9(7) . .
F18 C15 F17 81.6(7) . .
F16A C15 F17 137(2) . .
F16 C15 C14 121.6(17) . .
F18 C15 C14 113.2(17) . .
F16A C15 C14 111.7(19) . .
F17 C15 C14 110.4(19) . .
N3 C24 C26 109.3(16) . .
N3 C24 C25 104.9(15) . .
C26 C24 C25 109.4(18) . .
N3 C24 C23 104.9(15) . .
C26 C24 C23 113.1(16) . .
C25 C24 C23 114.7(17) . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O11 Gd2 O13 94.7(4) . .
O11 Gd2 O12 73.1(4) . .
O13 Gd2 O12 148.2(5) . .
O11 Gd2 O16 88.1(5) . .
O13 Gd2 O16 138.6(5) . .
O12 Gd2 O16 71.7(5) . .
O11 Gd2 O19 142.0(4) . .
O13 Gd2 O19 115.3(4) . .
O12 Gd2 O19 69.2(4) . .
O16 Gd2 O19 84.1(5) . .
O11 Gd2 O14 144.5(5) . .
O13 Gd2 O14 72.5(4) . .
O12 Gd2 O14 133.3(5) . .
O16 Gd2 O14 81.4(5) . .
O19 Gd2 O14 70.7(4) . .
O11 Gd2 O17 81.4(5) . .
O13 Gd2 O17 75.0(4) . .
O12 Gd2 O17 74.1(5) . .
O16 Gd2 O17 145.8(4) . .
O19 Gd2 O17 84.4(4) . .
O14 Gd2 O17 124.3(5) . .
O11 Gd2 O15 72.3(5) . .
O13 Gd2 O15 71.8(4) . .
O12 Gd2 O15 128.2(5) . .
O16 Gd2 O15 69.8(5) . .
O19 Gd2 O15 137.2(5) . .
O14 Gd2 O15 72.3(5) . .
O17 Gd2 O15 135.2(4) . .
F21 C36 F20 104.0(16) . .
F21 C36 F19 104.6(16) . .
F20 C36 F19 104.1(17) . .
F21 C36 C37 116.6(14) . .
F20 C36 C37 117.0(15) . .
F19 C36 C37 109.3(15) . .
C42 O16 Gd2A 138.9(12) . .
C42 O16 Gd2 140.0(11) . .
C39 O11 Gd2 132.6(11) . .
C39 O11 Gd2A 127.5(12) . .
C57 N6 O17 128.2(16) . .
C57 N6 C59 113.6(15) . .
O17 N6 C59 117.6(15) . .
C47 O13 Gd2 132.8(12) . .
C47 O13 Gd2A 126.8(12) . .
O18 N5 C57 116.3(15) . .
O18 N5 C58 114.4(14) . .
C57 N5 C58 106.8(14) . .
N8 O19 Gd2A 137.8(10) . .
N8 O19 Gd2 140.5(10) . .
C37 O12 Gd2A 127.8(11) . .
C37 O12 Gd2 130.8(10) . .
C49 O14 Gd2A 136.8(12) . .
C49 O14 Gd2 132.7(11) . .
C51 C56 C55 117.6(18) . .
C51 C56 H56 121.2 . .
C55 C56 H56 121.2 . .
N6 C57 N5 108.0(15) . .
N6 C57 C55 127.2(17) . .
N5 C57 C55 121.0(16) . .
N8 C65 N0AA 107.9(16) . .
N8 C65 C53 128.2(17) . .
N0AA C65 C53 123.9(18) . .
N6 O17 Gd2 138.8(10) . .
N6 O17 Gd2A 141.4(11) . .
O19 N8 C65 125.6(15) . .
O19 N8 C66 120.0(16) . .
C65 N8 C66 114.4(16) . .
O16 C42 C43 119.4(17) . .
O16 C42 C41 117.0(15) . .
C43 C42 C41 123.5(17) . .
C58 C61 H61A 109.5 . .
C58 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C58 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C53 C52 C51 119.7(17) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C52 C51 C56 122.5(17) . .
C52 C51 Br2 120.4(14) . .
C56 C51 Br2 117.0(16) . .
F36 C46 F35 108.2(16) . .
F36 C46 F34 106.9(15) . .
F35 C46 F34 109.9(17) . .
F36 C46 C47 110.0(16) . .
F35 C46 C47 111.9(15) . .
F34 C46 C47 109.8(15) . .
C61 C58 C62 111.7(17) . .
C61 C58 C59 115.7(15) . .
C62 C58 C59 114.7(16) . .
C61 C58 N5 121.2(16) . .
C62 C58 N5 87.9(13) . .
C59 C58 N5 102.6(14) . .
C54 C55 C56 119.8(17) . .
C54 C55 C57 116.9(17) . .
C56 C55 C57 123.1(17) . .
C66 C71 H71A 109.5 . .
C66 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C66 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N6 C59 C64 105.8(15) . .
N6 C59 C63 109.7(15) . .
C64 C59 C63 111.3(16) . .
N6 C59 C58 101.8(14) . .
C64 C59 C58 112.4(16) . .
C63 C59 C58 115.0(16) . .
C59 C63 H63A 109.5 . .
C59 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C59 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O15 C44 C43 127.3(15) . .
O15 C44 C45 120.5(18) . .
C43 C44 C45 112.1(15) . .
O11 C39 C38 127.3(15) . .
O11 C39 C40 114.9(17) . .
C38 C39 C40 117.9(16) . .
O20 N0AA C65 124.0(18) . .
O20 N0AA C67 121.0(16) . .
C65 N0AA C67 114.3(17) . .
C70 C66 N8 107.0(16) . .
C70 C66 C71 115(2) . .
N8 C66 C71 107.8(18) . .
C70 C66 C67 111(2) . .
N8 C66 C67 102.5(16) . .
C71 C66 C67 112.7(16) . .
F33 C50 F31 109.0(19) . .
F33 C50 F32 110(2) . .
F31 C50 F32 106.7(18) . .
F33 C50 C49 113.8(18) . .
F31 C50 C49 109.2(18) . .
F32 C50 C49 107.5(17) . .
C55 C54 C53 120.7(19) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C44 C43 C42 126(2) . .
C44 C43 H43 117.2 . .
C42 C43 H43 117.2 . .
C44 O15 Gd2A 129.7(12) . .
C44 O15 Gd2 137.6(12) . .
O14 C49 C48 127.1(17) . .
O14 C49 C50 115.0(16) . .
C48 C49 C50 117.9(18) . .
C47 C48 C49 121(2) . .
C47 C48 H48 119.3 . .
C49 C48 H48 119.3 . .
O13 C47 C48 129.3(18) . .
O13 C47 C46 114.9(15) . .
C48 C47 C46 115.8(17) . .
C52 C53 C54 119.7(18) . .
C52 C53 C65 124.5(18) . .
C54 C53 C65 115.6(17) . .
C68 C67 N0AA 107(2) . .
C68 C67 C69 113(2) . .
N0AA C67 C69 103.7(18) . .
C68 C67 C66 117(2) . .
N0AA C67 C66 100.1(14) . .
C69 C67 C66 113.5(19) . .
C37 C38 C39 120.9(19) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
O12 C37 C38 126.2(15) . .
O12 C37 C36 113.1(15) . .
C38 C37 C36 120.3(15) . .
C58 C62 H62A 109.5 . .
C58 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C58 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
F24 C40 F23 107.4(17) . .
F24 C40 F22 106.3(18) . .
F23 C40 F22 104.6(17) . .
F24 C40 C39 110.6(17) . .
F23 C40 C39 113.1(19) . .
F22 C40 C39 114.3(17) . .
C59 C64 H64A 109.5 . .
C59 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C59 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C70 H70A 109.5 . .
C66 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C66 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
F9 C6 F8 101(2) . .
F9 C6 F7 101(2) . .
F8 C6 F7 98.9(19) . .
F9 C6 C7 119(2) . .
F8 C6 C7 119(2) . .
F7 C6 C7 115(2) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
F30A C45 F29 121.8(18) . .
F29 C45 F30 79.9(15) . .
F30A C45 F28 86(2) . .
F29 C45 F28 78.4(12) . .
F30 C45 F28 139(2) . .
F30A C45 C44 125.9(17) . .
F29 C45 C44 112.1(18) . .
F30 C45 C44 110(2) . .
F28 C45 C44 110(2) . .
F26 C41 F27A 127(3) . .
F26 C41 F25 106.9(14) . .
F27A C41 F25 99(3) . .
F26 C41 F27 110.5(14) . .
F25 C41 F27 115.3(15) . .
F26 C41 C42 106.9(15) . .
F27A C41 C42 110(3) . .
F25 C41 C42 104.8(15) . .
F27 C41 C42 112.0(14) . .
O8 N2 C30 110.9(16) . .
O8 N2 C29 97.3(14) . .
C30 N2 C29 86.7(13) . .
N2A C29 N1 107.1(17) . .
N2A C29 C18 130.0(19) . .
N1 C29 C18 122.5(14) . .
N1 C29 N2 112.6(13) . .
C18 C29 N2 119.7(14) . .
C29 N2A O8 123(2) . .
C29 N2A C30 115(2) . .
O8 N2A C30 120(2) . .
O7 Gd1A O1 91.0(16) . .
O7 Gd1A O5 90.3(11) . .
O1 Gd1A O5 98.4(9) . .
O7 Gd1A O9 91.9(11) . .
O1 Gd1A O9 124.9(10) . .
O5 Gd1A O9 136.5(10) . .
O7 Gd1A O6 81.3(9) . .
O1 Gd1A O6 163.9(13) . .
O5 Gd1A O6 67.7(6) . .
O9 Gd1A O6 69.8(6) . .
O7 Gd1A O2 137.8(13) . .
O1 Gd1A O2 74.0(7) . .
O5 Gd1A O2 130.2(15) . .
O9 Gd1A O2 67.8(8) . .
O6 Gd1A O2 121.0(14) . .
O7 Gd1A O3 145.4(12) . .
O1 Gd1A O3 69.6(8) . .
O5 Gd1A O3 65.8(8) . .
O9 Gd1A O3 122.7(15) . .
O6 Gd1A O3 109.5(13) . .
O2 Gd1A O3 65.5(9) . .
O7 Gd1A O4 145.0(9) . .
O1 Gd1A O4 123.9(14) . .
O5 Gd1A O4 81.4(10) . .
O9 Gd1A O4 72.4(9) . .
O6 Gd1A O4 64.0(8) . .
O2 Gd1A O4 65.3(10) . .
O3 Gd1A O4 59.3(9) . .
O7 Gd1A N1 18.3(6) . .
O1 Gd1A N1 72.7(12) . .
O5 Gd1A N1 94.0(11) . .
O9 Gd1A N1 101.2(11) . .
O6 Gd1A N1 99.3(10) . .
O2 Gd1A N1 127.5(10) . .
O3 Gd1A N1 133.3(9) . .
O4 Gd1A N1 163.2(7) . .
O16 Gd2A O14 92.4(8) . .
O16 Gd2A O15 78.5(6) . .
O14 Gd2A O15 77.0(6) . .
O16 Gd2A O19 93.0(7) . .
O14 Gd2A O19 73.6(5) . .
O15 Gd2A O19 148.9(8) . .
O16 Gd2A O12 77.8(7) . .
O14 Gd2A O12 141.3(7) . .
O15 Gd2A O12 135.1(6) . .
O19 Gd2A O12 69.7(5) . .
O16 Gd2A O11 94.0(6) . .
O14 Gd2A O11 147.2(6) . .
O15 Gd2A O11 72.9(6) . .
O19 Gd2A O11 138.0(6) . .
O12 Gd2A O11 71.4(5) . .
O16 Gd2A O13 146.6(7) . .
O14 Gd2A O13 70.5(5) . .
O15 Gd2A O13 69.9(5) . .
O19 Gd2A O13 108.5(6) . .
O12 Gd2A O13 133.2(8) . .
O11 Gd2A O13 87.0(6) . .
O16 Gd2A O17 145.8(6) . .
O14 Gd2A O17 115.7(7) . .
O15 Gd2A O17 124.7(8) . .
O19 Gd2A O17 78.0(5) . .
O12 Gd2A O17 68.1(5) . .
O11 Gd2A O17 73.2(6) . .
O13 Gd2A O17 66.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.332(14) .
Gd1 O5 2.366(13) .
Gd1 O1 2.390(11) .
Gd1 O2 2.395(13) .
Gd1 O9 2.397(11) .
Gd1 O3 2.409(12) .
Gd1 O6 2.410(13) .
Gd1 O7 2.459(11) .
Br1B C16 1.881(18) .
F10 C10 1.377(9) .
F6 C5 1.28(2) .
O1 C4 1.37(2) .
O1 Gd1A 2.05(2) .
F13 C11 1.34(2) .
O4 C9 1.20(2) .
O4 Gd1A 2.93(4) .
F15 C11 1.35(2) .
F5 C5 1.36(2) .
O6 C14 1.18(2) .
O6 Gd1A 2.55(2) .
O7 N1 1.294(17) .
O7 Gd1A 1.91(4) .
O2 C2 1.23(2) .
O2 Gd1A 2.61(3) .
F1 C1 1.30(2) .
O5 C12 1.24(2) .
O5 Gd1A 2.41(2) .
N3 O9 1.297(18) .
N3 C22 1.34(3) .
N3 C24 1.47(2) .
N1 C29 1.39(2) .
N1 C31 1.51(2) .
N1 Gd1A 2.96(4) .
F4 C5 1.34(2) .
C16 C17 1.38(3) .
C16 C21 1.40(3) .
O3 C7 1.23(3) .
O3 Gd1A 2.74(3) .
F14 C11 1.28(2) .
F11 C10 1.374(10) .
C20 C19 1.39(3) .
C20 C21 1.41(2) .
C20 C22 1.45(3) .
C17 C18 1.41(2) .
C17 H17 0.9300 .
O9 Gd1A 2.44(2) .
F3 C1 1.35(3) .
F2 C1 1.36(2) .
C5 C4 1.46(2) .
C18 C19 1.35(2) .
C18 C29 1.46(2) .
C10 F12 1.32(2) .
C10 C9 1.52(3) .
C19 H19 0.9300 .
C21 H21 0.9300 .
C31 C32 1.51(2) .
C31 C33 1.51(2) .
C31 C30 1.54(2) .
C22 N4 1.36(2) .
N4 O10 1.27(2) .
N4 C23 1.54(2) .
C2 C3 1.38(3) .
C2 C1 1.48(3) .
C4 C3 1.40(3) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C9 C8 1.44(3) .
C8 C7 1.39(3) .
C8 H8 0.9300 .
C30 C34 1.51(2) .
C30 N2A 1.51(3) .
C30 C35 1.53(2) .
C30 N2 1.69(3) .
C25 C24 1.52(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C13 C12 1.37(3) .
C13 C14 1.42(3) .
C13 H13 0.9300 .
C3 H3 0.9300 .
C26 C24 1.51(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C12 C11 1.56(3) .
C28 C23 1.47(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C23 C27 1.49(3) .
C23 C24 1.56(3) .
F18 C15 1.370(10) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C14 C15 1.490(10) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C7 C6 1.44(3) .
F16 C15 1.358(10) .
C15 F16A 1.375(10) .
C15 F17 1.379(10) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
Gd2 O11 2.318(13) .
Gd2 O13 2.348(13) .
Gd2 O12 2.360(12) .
Gd2 O16 2.360(14) .
Gd2 O19 2.380(11) .
Gd2 O14 2.400(14) .
Gd2 O17 2.413(13) .
Gd2 O15 2.415(13) .
Br2 C51 1.875(17) .
C36 F21 1.361(10) .
C36 F20 1.367(10) .
C36 F19 1.374(10) .
C36 C37 1.45(2) .
O16 C42 1.36(2) .
O16 Gd2A 2.02(2) .
F36 C46 1.31(2) .
O11 C39 1.229(19) .
O11 Gd2A 2.412(17) .
F34 C46 1.373(10) .
F23 C40 1.33(2) .
F31 C50 1.31(2) .
O18 N5 1.316(9) .
N6 C57 1.29(2) .
N6 O17 1.297(9) .
N6 C59 1.50(2) .
O13 C47 1.26(2) .
O13 Gd2A 2.573(19) .
F26 C41 1.30(2) .
N5 C57 1.44(2) .
N5 C58 1.57(2) .
O19 N8 1.273(18) .
O19 Gd2A 2.346(15) .
O12 C37 1.269(19) .
O12 Gd2A 2.359(15) .
O14 C49 1.25(2) .
O14 Gd2A 2.272(17) .
C56 C51 1.38(3) .
C56 C55 1.40(3) .
C56 H56 0.9300 .
C57 C55 1.47(3) .
F35 C46 1.31(2) .
F33 C50 1.29(2) .
F24 C40 1.33(2) .
F22 C40 1.38(3) .
C65 N8 1.30(2) .
C65 N0AA 1.40(2) .
C65 C53 1.46(3) .
O17 Gd2A 2.75(2) .
N8 C66 1.50(2) .
C42 C43 1.40(3) .
C42 C41 1.52(2) .
C61 C58 1.48(2) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C52 C53 1.36(3) .
C52 C51 1.38(3) .
C52 H52 0.9300 .
F25 C41 1.38(2) .
C46 C47 1.56(3) .
C58 C62 1.54(3) .
C58 C59 1.55(3) .
C55 C54 1.39(2) .
C71 C66 1.53(3) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C59 C64 1.52(2) .
C59 C63 1.55(3) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C44 O15 1.22(2) .
C44 C43 1.36(3) .
C44 C45 1.507(10) .
C39 C38 1.44(3) .
C39 C40 1.49(2) .
N0AA O20 1.28(2) .
N0AA C67 1.47(3) .
C66 C70 1.49(3) .
C66 C67 1.59(3) .
C50 F32 1.34(2) .
C50 C49 1.56(3) .
C54 C53 1.39(3) .
C54 H54 0.9300 .
C43 H43 0.9300 .
O15 Gd2A 2.287(15) .
C49 C48 1.39(3) .
C48 C47 1.39(3) .
C48 H48 0.9300 .
C67 C68 1.45(3) .
C67 C69 1.53(3) .
C38 C37 1.39(3) .
C38 H38 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
F8 C6 1.369(10) .
F9 C6 1.30(3) .
F7 C6 1.370(10) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C45 F30A 1.18(3) .
C45 F29 1.372(10) .
C45 F30 1.42(4) .
C45 F28 1.48(3) .
F27 C41 1.391(9) .
C41 F27A 1.3799(11) .
N2 O8 1.290(10) .
N2 C29 1.75(3) .
C29 N2A 1.28(3) .
O8 N2A 1.34(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Gd1A O7 N1 C29 -57(2) . . . .
Gd1 O7 N1 C29 -59(2) . . . .
Gd1A O7 N1 C31 113.3(18) . . . .
Gd1 O7 N1 C31 111.3(16) . . . .
C21 C16 C17 C18 0(3) . . . .
Br1B C16 C17 C18 177.2(13) . . . .
C22 N3 O9 Gd1 59(3) . . . .
C24 N3 O9 Gd1 -113.5(17) . . . .
C22 N3 O9 Gd1A 37(3) . . . .
C24 N3 O9 Gd1A -136(2) . . . .
C16 C17 C18 C19 5(3) . . . .
C16 C17 C18 C29 -177.0(16) . . . .
C17 C18 C19 C20 -6(3) . . . .
C29 C18 C19 C20 176.3(15) . . . .
C21 C20 C19 C18 1(3) . . . .
C22 C20 C19 C18 -173.3(16) . . . .
C17 C16 C21 C20 -4(3) . . . .
Br1B C16 C21 C20 178.8(13) . . . .
C19 C20 C21 C16 3(3) . . . .
C22 C20 C21 C16 177.9(17) . . . .
O7 N1 C31 C32 -74.4(17) . . . .
C29 N1 C31 C32 97.6(15) . . . .
Gd1A N1 C31 C32 -42.2(17) . . . .
O7 N1 C31 C33 44.3(19) . . . .
C29 N1 C31 C33 -143.7(15) . . . .
Gd1A N1 C31 C33 76.5(16) . . . .
O7 N1 C31 C30 168.5(12) . . . .
C29 N1 C31 C30 -19.5(16) . . . .
Gd1A N1 C31 C30 -159.3(10) . . . .
O9 N3 C22 N4 -176.2(15) . . . .
C24 N3 C22 N4 -3(2) . . . .
O9 N3 C22 C20 5(3) . . . .
C24 N3 C22 C20 178.2(17) . . . .
C19 C20 C22 N3 24(3) . . . .
C21 C20 C22 N3 -151.0(18) . . . .
C19 C20 C22 N4 -155.2(19) . . . .
C21 C20 C22 N4 30(3) . . . .
N3 C22 N4 O10 179.9(18) . . . .
C20 C22 N4 O10 -1(3) . . . .
N3 C22 N4 C23 -11(2) . . . .
C20 C22 N4 C23 168.2(18) . . . .
Gd1 O2 C2 C3 10(3) . . . .
Gd1A O2 C2 C3 -3(3) . . . .
Gd1 O2 C2 C1 -169.3(13) . . . .
Gd1A O2 C2 C1 177.6(15) . . . .
Gd1A O1 C4 C3 11(4) . . . .
Gd1 O1 C4 C3 -4(3) . . . .
Gd1A O1 C4 C5 -173(2) . . . .
Gd1 O1 C4 C5 171.2(12) . . . .
F6 C5 C4 O1 27(2) . . . .
F4 C5 C4 O1 149.6(15) . . . .
F5 C5 C4 O1 -92.8(19) . . . .
F6 C5 C4 C3 -158(2) . . . .
F4 C5 C4 C3 -35(3) . . . .
F5 C5 C4 C3 83(3) . . . .
Gd1 O4 C9 C8 -11(4) . . . .
Gd1A O4 C9 C8 -11(4) . . . .
Gd1 O4 C9 C10 166.4(12) . . . .
Gd1A O4 C9 C10 165.8(13) . . . .
F12 C10 C9 O4 -93(2) . . . .
F11 C10 C9 O4 27(3) . . . .
F10 C10 C9 O4 143.5(18) . . . .
F12 C10 C9 C8 85(2) . . . .
F11 C10 C9 C8 -155.3(19) . . . .
F10 C10 C9 C8 -39(2) . . . .
O4 C9 C8 C7 -3(4) . . . .
C10 C9 C8 C7 180(2) . . . .
N1 C31 C30 C34 140.0(14) . . . .
C32 C31 C30 C34 28(2) . . . .
C33 C31 C30 C34 -101.1(17) . . . .
N1 C31 C30 N2A 23.9(16) . . . .
C32 C31 C30 N2A -87.7(18) . . . .
C33 C31 C30 N2A 142.8(16) . . . .
N1 C31 C30 C35 -89.5(15) . . . .
C32 C31 C30 C35 158.9(15) . . . .
C33 C31 C30 C35 29(2) . . . .
N1 C31 C30 N2 -3.4(17) . . . .
C32 C31 C30 N2 -115.0(16) . . . .
C33 C31 C30 N2 115.5(16) . . . .
O2 C2 C3 C4 8(4) . . . .
C1 C2 C3 C4 -172(2) . . . .
O1 C4 C3 C2 -11(3) . . . .
C5 C4 C3 C2 174(2) . . . .
Gd1 O5 C12 C13 6(3) . . . .
Gd1A O5 C12 C13 -16(4) . . . .
Gd1 O5 C12 C11 -171.0(12) . . . .
Gd1A O5 C12 C11 167.7(19) . . . .
C14 C13 C12 O5 6(3) . . . .
C14 C13 C12 C11 -177.9(19) . . . .
O10 N4 C23 C28 -50(3) . . . .
C22 N4 C23 C28 140(2) . . . .
O10 N4 C23 C27 70(2) . . . .
C22 N4 C23 C27 -99(2) . . . .
O10 N4 C23 C24 -172.1(17) . . . .
C22 N4 C23 C24 18(2) . . . .
O5 C12 C11 F14 171.3(17) . . . .
C13 C12 C11 F14 -6(3) . . . .
O5 C12 C11 F13 49(2) . . . .
C13 C12 C11 F13 -128(2) . . . .
O5 C12 C11 F15 -66(2) . . . .
C13 C12 C11 F15 117(2) . . . .
Gd1 O6 C14 C13 -8(4) . . . .
Gd1A O6 C14 C13 11(4) . . . .
Gd1 O6 C14 C15 172.6(12) . . . .
Gd1A O6 C14 C15 -168.0(18) . . . .
C12 C13 C14 O6 -4(4) . . . .
C12 C13 C14 C15 174.9(19) . . . .
O2 C2 C1 F1 174.5(18) . . . .
C3 C2 C1 F1 -5(3) . . . .
O2 C2 C1 F3 53(2) . . . .
C3 C2 C1 F3 -127(2) . . . .
O2 C2 C1 F2 -67(2) . . . .
C3 C2 C1 F2 113(2) . . . .
Gd1 O3 C7 C8 8(4) . . . .
Gd1A O3 C7 C8 13(5) . . . .
Gd1 O3 C7 C6 -173.6(15) . . . .
Gd1A O3 C7 C6 -169.4(18) . . . .
C9 C8 C7 O3 4(5) . . . .
C9 C8 C7 C6 -174(2) . . . .
O6 C14 C15 F16 -173.8(19) . . . .
C13 C14 C15 F16 7(3) . . . .
O6 C14 C15 F18 1(3) . . . .
C13 C14 C15 F18 -177.7(19) . . . .
O6 C14 C15 F16A -95(3) . . . .
C13 C14 C15 F16A 86(3) . . . .
O6 C14 C15 F17 91(2) . . . .
C13 C14 C15 F17 -88(2) . . . .
O9 N3 C24 C26 -50(2) . . . .
C22 N3 C24 C26 135.9(17) . . . .
O9 N3 C24 C25 67(2) . . . .
C22 N3 C24 C25 -106.9(19) . . . .
O9 N3 C24 C23 -171.8(14) . . . .
C22 N3 C24 C23 14(2) . . . .
C28 C23 C24 N3 -131(2) . . . .
C27 C23 C24 N3 93.4(19) . . . .
N4 C23 C24 N3 -17.9(17) . . . .
C28 C23 C24 C26 110(2) . . . .
C27 C23 C24 C26 -26(2) . . . .
N4 C23 C24 C26 -137.0(17) . . . .
C28 C23 C24 C25 -16(3) . . . .
C27 C23 C24 C25 -152.1(19) . . . .
N4 C23 C24 C25 96.6(19) . . . .
O17 N6 C57 N5 -160.2(15) . . . .
C59 N6 C57 N5 29.3(19) . . . .
O17 N6 C57 C55 -2(3) . . . .
C59 N6 C57 C55 -172.9(15) . . . .
O18 N5 C57 N6 -152.8(15) . . . .
C58 N5 C57 N6 -23.6(18) . . . .
O18 N5 C57 C55 48(2) . . . .
C58 N5 C57 C55 176.9(15) . . . .
C57 N6 O17 Gd2 -54(2) . . . .
C59 N6 O17 Gd2 116.6(16) . . . .
C57 N6 O17 Gd2A -52(3) . . . .
C59 N6 O17 Gd2A 118.1(17) . . . .
Gd2A O19 N8 C65 73(2) . . . .
Gd2 O19 N8 C65 61(3) . . . .
Gd2A O19 N8 C66 -106.6(18) . . . .
Gd2 O19 N8 C66 -119.1(17) . . . .
N0AA C65 N8 O19 179.8(15) . . . .
C53 C65 N8 O19 -3(3) . . . .
N0AA C65 N8 C66 -1(2) . . . .
C53 C65 N8 C66 176.4(17) . . . .
Gd2A O16 C42 C43 -2(3) . . . .
Gd2 O16 C42 C43 2(3) . . . .
Gd2A O16 C42 C41 175.0(14) . . . .
Gd2 O16 C42 C41 179.1(13) . . . .
C53 C52 C51 C56 1(3) . . . .
C53 C52 C51 Br2 176.4(14) . . . .
C55 C56 C51 C52 -2(3) . . . .
C55 C56 C51 Br2 -177.5(13) . . . .
O18 N5 C58 C61 9(3) . . . .
C57 N5 C58 C61 -121.3(18) . . . .
O18 N5 C58 C62 -105.3(17) . . . .
C57 N5 C58 C62 124.4(15) . . . .
O18 N5 C58 C59 139.8(15) . . . .
C57 N5 C58 C59 9.6(17) . . . .
C51 C56 C55 C54 2(2) . . . .
C51 C56 C55 C57 -173.2(16) . . . .
N6 C57 C55 C54 -24(3) . . . .
N5 C57 C55 C54 131.0(18) . . . .
N6 C57 C55 C56 151.0(18) . . . .
N5 C57 C55 C56 -54(2) . . . .
C57 N6 C59 C64 95.8(19) . . . .
O17 N6 C59 C64 -75.7(19) . . . .
C57 N6 C59 C63 -144.1(16) . . . .
O17 N6 C59 C63 44.4(19) . . . .
C57 N6 C59 C58 -21.8(18) . . . .
O17 N6 C59 C58 166.7(14) . . . .
C61 C58 C59 N6 139.6(17) . . . .
C62 C58 C59 N6 -88.1(18) . . . .
N5 C58 C59 N6 5.4(16) . . . .
C61 C58 C59 C64 27(2) . . . .
C62 C58 C59 C64 159.2(16) . . . .
N5 C58 C59 C64 -107.3(16) . . . .
C61 C58 C59 C63 -101.9(19) . . . .
C62 C58 C59 C63 30(2) . . . .
N5 C58 C59 C63 124.0(15) . . . .
Gd2 O11 C39 C38 15(3) . . . .
Gd2A O11 C39 C38 24(3) . . . .
Gd2 O11 C39 C40 -165.0(13) . . . .
Gd2A O11 C39 C40 -156.4(14) . . . .
N8 C65 N0AA O20 -176.0(18) . . . .
C53 C65 N0AA O20 7(3) . . . .
N8 C65 N0AA C67 -6(2) . . . .
C53 C65 N0AA C67 177.2(17) . . . .
O19 N8 C66 C70 68(2) . . . .
C65 N8 C66 C70 -111(2) . . . .
O19 N8 C66 C71 -55(2) . . . .
C65 N8 C66 C71 124.8(18) . . . .
O19 N8 C66 C67 -174.6(15) . . . .
C65 N8 C66 C67 6(2) . . . .
C56 C55 C54 C53 -1(3) . . . .
C57 C55 C54 C53 174.3(16) . . . .
O15 C44 C43 C42 -1(4) . . . .
C45 C44 C43 C42 176(2) . . . .
O16 C42 C43 C44 -3(3) . . . .
C41 C42 C43 C44 -179(2) . . . .
C43 C44 O15 Gd2A 8(3) . . . .
C45 C44 O15 Gd2A -168.8(15) . . . .
C43 C44 O15 Gd2 6(4) . . . .
C45 C44 O15 Gd2 -171.1(15) . . . .
Gd2A O14 C49 C48 29(3) . . . .
Gd2 O14 C49 C48 19(3) . . . .
Gd2A O14 C49 C50 -153.1(15) . . . .
Gd2 O14 C49 C50 -162.9(13) . . . .
F33 C50 C49 O14 159(2) . . . .
F31 C50 C49 O14 37(2) . . . .
F32 C50 C49 O14 -78(2) . . . .
F33 C50 C49 C48 -22(3) . . . .
F31 C50 C49 C48 -144.0(19) . . . .
F32 C50 C49 C48 101(2) . . . .
O14 C49 C48 C47 1(3) . . . .
C50 C49 C48 C47 -177.0(19) . . . .
Gd2 O13 C47 C48 -9(3) . . . .
Gd2A O13 C47 C48 -12(3) . . . .
Gd2 O13 C47 C46 167.9(11) . . . .
Gd2A O13 C47 C46 165.0(11) . . . .
C49 C48 C47 O13 -6(3) . . . .
C49 C48 C47 C46 176.3(18) . . . .
F36 C46 C47 O13 -89.8(18) . . . .
F35 C46 C47 O13 149.8(16) . . . .
F34 C46 C47 O13 28(2) . . . .
F36 C46 C47 C48 88(2) . . . .
F35 C46 C47 C48 -32(2) . . . .
F34 C46 C47 C48 -154.7(18) . . . .
C51 C52 C53 C54 0(3) . . . .
C51 C52 C53 C65 175.4(18) . . . .
C55 C54 C53 C52 0(3) . . . .
C55 C54 C53 C65 -175.8(16) . . . .
N8 C65 C53 C52 -147(2) . . . .
N0AA C65 C53 C52 30(3) . . . .
N8 C65 C53 C54 29(3) . . . .
N0AA C65 C53 C54 -154.4(17) . . . .
O20 N0AA C67 C68 -58(3) . . . .
C65 N0AA C67 C68 131(2) . . . .
O20 N0AA C67 C69 62(2) . . . .
C65 N0AA C67 C69 -108.8(19) . . . .
O20 N0AA C67 C66 179.3(19) . . . .
C65 N0AA C67 C66 9(2) . . . .
C70 C66 C67 C68 -9(3) . . . .
N8 C66 C67 C68 -123(2) . . . .
C71 C66 C67 C68 121(2) . . . .
C70 C66 C67 N0AA 106.1(19) . . . .
N8 C66 C67 N0AA -7.9(18) . . . .
C71 C66 C67 N0AA -123.5(19) . . . .
C70 C66 C67 C69 -144(2) . . . .
N8 C66 C67 C69 102.0(19) . . . .
C71 C66 C67 C69 -14(3) . . . .
O11 C39 C38 C37 11(4) . . . .
C40 C39 C38 C37 -169(2) . . . .
Gd2A O12 C37 C38 -32(3) . . . .
Gd2 O12 C37 C38 -22(3) . . . .
Gd2A O12 C37 C36 140.2(14) . . . .
Gd2 O12 C37 C36 150.6(12) . . . .
C39 C38 C37 O12 -7(3) . . . .
C39 C38 C37 C36 -178.7(18) . . . .
F21 C36 C37 O12 -170.2(17) . . . .
F20 C36 C37 O12 -46(2) . . . .
F19 C36 C37 O12 72(2) . . . .
F21 C36 C37 C38 3(3) . . . .
F20 C36 C37 C38 127(2) . . . .
F19 C36 C37 C38 -115(2) . . . .
O11 C39 C40 F24 -56(3) . . . .
C38 C39 C40 F24 124(2) . . . .
O11 C39 C40 F23 65(3) . . . .
C38 C39 C40 F23 -115(2) . . . .
O11 C39 C40 F22 -175.6(18) . . . .
C38 C39 C40 F22 4(3) . . . .
O3 C7 C6 F9 -64(3) . . . .
C8 C7 C6 F9 114(3) . . . .
O3 C7 C6 F8 171(2) . . . .
C8 C7 C6 F8 -10(4) . . . .
O3 C7 C6 F7 55(3) . . . .
C8 C7 C6 F7 -127(3) . . . .
O15 C44 C45 F30A 167(3) . . . .
C43 C44 C45 F30A -10(4) . . . .
O15 C44 C45 F29 -7(3) . . . .
C43 C44 C45 F29 176(2) . . . .
O15 C44 C45 F30 80(3) . . . .
C43 C44 C45 F30 -97(2) . . . .
O15 C44 C45 F28 -93(2) . . . .
C43 C44 C45 F28 90(2) . . . .
O16 C42 C41 F26 -70(2) . . . .
C43 C42 C41 F26 107(2) . . . .
O16 C42 C41 F27A 149(3) . . . .
C43 C42 C41 F27A -34(4) . . . .
O16 C42 C41 F25 43(2) . . . .
C43 C42 C41 F25 -140(2) . . . .
O16 C42 C41 F27 168.9(17) . . . .
C43 C42 C41 F27 -15(3) . . . .
C34 C30 N2 O8 -27(2) . . . .
C35 C30 N2 O8 -135.1(19) . . . .
C31 C30 N2 O8 115.3(18) . . . .
C34 C30 N2 C29 -123.3(16) . . . .
C35 C30 N2 C29 128.4(13) . . . .
C31 C30 N2 C29 18.8(15) . . . .
O7 N1 C29 N2A 175.6(17) . . . .
C31 N1 C29 N2A 4(2) . . . .
Gd1A N1 C29 N2A 151.1(16) . . . .
O7 N1 C29 C18 1(2) . . . .
C31 N1 C29 C18 -169.7(14) . . . .
Gd1A N1 C29 C18 -23.1(18) . . . .
O7 N1 C29 N2 -153.0(14) . . . .
C31 N1 C29 N2 35.8(17) . . . .
C19 C18 C29 N2A 157(2) . . . .
C17 C18 C29 N2A -21(3) . . . .
C19 C18 C29 N1 -30(2) . . . .
C17 C18 C29 N1 152.1(16) . . . .
C19 C18 C29 N2 122.9(17) . . . .
C17 C18 C29 N2 -55(2) . . . .
O8 N2 C29 N1 -141.8(15) . . . .
C30 N2 C29 N1 -31.1(14) . . . .
O8 N2 C29 C18 62.9(19) . . . .
C30 N2 C29 C18 173.6(14) . . . .
N1 C29 N2A O8 178(2) . . . .
C18 C29 N2A O8 -8(4) . . . .
N1 C29 N2A C30 14(3) . . . .
C18 C29 N2A C30 -172.3(17) . . . .
C34 C30 N2A C29 -145(2) . . . .
C35 C30 N2A C29 93(2) . . . .
C31 C30 N2A C29 -25(2) . . . .
C34 C30 N2A O8 51(3) . . . .
C35 C30 N2A O8 -72(2) . . . .
C31 C30 N2A O8 170(2) . . . .
